[5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate

C27H23FO10S — CID 167152543

IUPAC[5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate
SMILESCC(=O)OCc1cc(=O)c2c(OCC(COc3cccc4oc(COC(C)=O)cc(=O)c34)SF)cccc2o1
InChIInChI=1S/C27H23FO10S/c1-15(29)33-11-17-9-20(31)26-22(5-3-7-24(26)37-17)35-13-19(39-28)14-36-23-6-4-8-25-27(23)21(32)10-18(38-25)12-34-16(2)30/h3-10,19H,11-14H2,1-2H3
InChIKeyWSFILIQPYMMMET-UHFFFAOYSA-N
MW558.54 g/mol
LogP4.47
Rot. Bonds11

About [5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate

[5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate (PubChem CID 167152543) has the molecular formula C27H23FO10S and a molecular weight of 558.54 g/mol. Its IUPAC name is [5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate
PubChem CID167152543
Molecular FormulaC27H23FO10S
Molecular Weight558.54 g/mol
Exact Mass558.10
IUPAC Name[5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate
SMILESCC(=O)OCc1cc(=O)c2c(OCC(COc3cccc4oc(COC(C)=O)cc(=O)c34)SF)cccc2o1
InChIInChI=1S/C27H23FO10S/c1-15(29)33-11-17-9-20(31)26-22(5-3-7-24(26)37-17)35-13-19(39-28)14-36-23-6-4-8-25-27(23)21(32)10-18(38-25)12-34-16(2)30/h3-10,19H,11-14H2,1-2H3
InChIKeyWSFILIQPYMMMET-UHFFFAOYSA-N
XLogP4.47
TPSA131.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate with MolForge

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Related Compounds

ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate
CID 170409457
sodium;5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 132968098
ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 162212037
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
CID 170409290
disodium;5-[5-(2-carboxylato-4-oxochromen-5-yl)oxy-2,4-dihydroxypentoxy]-4-oxochromene-2-carboxylate
CID 101477060
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-7-fluoro-4-oxochromene-2-carboxylic acid
CID 75235432
butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate
CID 54397660
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170408320
5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 54176594
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170602343
sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate
CID 158937732
5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170408405

Frequently Asked Questions

What is the IUPAC name of [5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate?
The IUPAC name of [5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate (CID 167152543) is [5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate.
What is the SMILES notation for [5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate?
The canonical SMILES for [5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate is CC(=O)OCc1cc(=O)c2c(OCC(COc3cccc4oc(COC(C)=O)cc(=O)c34)SF)cccc2o1.
What is the InChIKey of [5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate?
The InChIKey is WSFILIQPYMMMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FO10S/c1-15(29)33-11-17-9-20(31)26-22(5-3-7-24(26)37-17)35-13-19(39-28)14-36-23-6-4-8-25-27(23)21(32)10-18(38-25)12-34-16(2)30/h3-10,19H,11-14H2,1-2H3.
What are the key properties of [5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate?
[5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate has a molecular weight of 558.54 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-(acetyloxymethyl)-4-oxochromen-5-yl]oxy-2-fluorosulfanylpropoxy]-4-oxochromen-2-yl]methyl acetate is sourced from PubChem (CID 167152543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).